Joyeta Saha

4 Questions 1 Answers 0 Followers

Questions related from Joyeta Saha

How to calculate delta scf calculation in vasp?

I am interested to calculate electron removal energy. For which I want to perform a delta scf calculation and another thing I require is to calculate is the KS level of LUMO when one electron is...

08 February 2023 5,005 0 View

How to calculate bandgap using HSE06 functional in VASP?

Hi all, I am following this to calculate bandgap of Si using HSE06 in: VASP:https://www.vasp.at/wiki/index.php/Si_bandstructure in step-1. I am running a SCF caculation using PBE. For which I...

07 July 2022 5,842 2 View

Can anybody provide me the POSCAR file of the cmcm structure of GAP and GaAs where there is 3 atoms of each type in the unit cell?

I need the POSCAR file .

25 May 2022 5,987 0 View

Band offset and band alignment calculations in VASP

I want to learn band offset and band alignment using VASP. I am reading quite a few papers but could not understand how to actually perform the computations. Please help me in this regard.

01 January 1970 3,414 0 View